4-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepan-5-one

C11H15ClN2O2 — CID 115100567

IUPAC4-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepan-5-one
SMILESCC1(C)CNCCN(c2ccc(Cl)o2)C1=O
InChIInChI=1S/C11H15ClN2O2/c1-11(2)7-13-5-6-14(10(11)15)9-4-3-8(12)16-9/h3-4,13H,5-7H2,1-2H3
InChIKeySNMDNTFTXWWDOY-UHFFFAOYSA-N
MW242.71 g/mol
LogP1.90
Rot. Bonds1

About 4-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepan-5-one

4-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepan-5-one (PubChem CID 115100567) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is 4-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepan-5-one
PubChem CID115100567
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Name4-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepan-5-one
SMILESCC1(C)CNCCN(c2ccc(Cl)o2)C1=O
InChIInChI=1S/C11H15ClN2O2/c1-11(2)7-13-5-6-14(10(11)15)9-4-3-8(12)16-9/h3-4,13H,5-7H2,1-2H3
InChIKeySNMDNTFTXWWDOY-UHFFFAOYSA-N
XLogP1.90
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-Chlorofuran-2-yl)-2-(trifluoromethyl)piperazine
CID 115101314
4-(5-Chlorofuran-2-yl)-5-(trifluoromethyl)piperazin-2-one
CID 115101436
1-(5-Chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
CID 115101567
1-(5-Chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane
CID 115101699
N-(5-chlorofuran-2-yl)piperazine-1-carboxamide
CID 69024726
N-(5-chlorofuran-2-yl)-3-oxopiperazine-1-carboxamide
CID 141040822
5-chloro-N-methylfuran-2-amine
CID 154964876
N-tert-butyl-5-chlorofuran-2-amine
CID 167370683
4-(Furan-2-yl)-6-methyl-1,4-diazepan-5-one
CID 115100363
4-(5-Chlorofuran-2-yl)-6-methyl-1,4-diazepan-5-one
CID 115100365
4-(5-Bromofuran-2-yl)-6-methyl-1,4-diazepan-5-one
CID 115100366
4-(Furan-2-yl)-1,4-diazepan-5-one
CID 115100474

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepan-5-one?
The IUPAC name of 4-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepan-5-one (CID 115100567) is 4-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepan-5-one?
The canonical SMILES for 4-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepan-5-one is CC1(C)CNCCN(c2ccc(Cl)o2)C1=O.
What is the InChIKey of 4-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepan-5-one?
The InChIKey is SNMDNTFTXWWDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2/c1-11(2)7-13-5-6-14(10(11)15)9-4-3-8(12)16-9/h3-4,13H,5-7H2,1-2H3.
What are the key properties of 4-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepan-5-one?
4-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepan-5-one has a molecular weight of 242.71 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepan-5-one is sourced from PubChem (CID 115100567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).